N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide

C15H12F2N2OS — CID 107805515

IUPACN-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide
SMILESCc1cccc(NC(=O)c2cc(F)ccc2F)c1C(N)=S
InChIInChI=1S/C15H12F2N2OS/c1-8-3-2-4-12(13(8)14(18)21)19-15(20)10-7-9(16)5-6-11(10)17/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyLXAFVRSEPDXJQF-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.16
Rot. Bonds3

About N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide

N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide (PubChem CID 107805515) has the molecular formula C15H12F2N2OS and a molecular weight of 306.34 g/mol. Its IUPAC name is N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide
PubChem CID107805515
Molecular FormulaC15H12F2N2OS
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC NameN-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide
SMILESCc1cccc(NC(=O)c2cc(F)ccc2F)c1C(N)=S
InChIInChI=1S/C15H12F2N2OS/c1-8-3-2-4-12(13(8)14(18)21)19-15(20)10-7-9(16)5-6-11(10)17/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyLXAFVRSEPDXJQF-UHFFFAOYSA-N
XLogP3.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(2-carbamothioyl-3-methylphenyl)-2-fluorobenzamide
CID 107805652
N-(2-carbamothioyl-3-fluorophenyl)-5-fluoro-2-methylbenzamide
CID 63048603
N-(2-carbamothioyl-3-methylphenyl)-5-chloro-2-methylbenzamide
CID 107805746
N-(2-carbamothioyl-3-methylphenyl)-3-fluoro-5-methylbenzamide
CID 107805792
N-(2-carbamothioyl-3-methylphenyl)-2-hydroxy-4-methylbenzamide
CID 107805517
1-(2-carbamothioyl-3-methylphenyl)-3-(4-fluorophenyl)urea
CID 107798932
2-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-fluorobenzamide
CID 43580960
(2-carbamothioyl-3-methylphenyl)urea
CID 107798936
N-(2-carbamothioyl-3-methylphenyl)benzamide
CID 107805642
N-(2-carbamothioyl-3-methylphenyl)-3,5-dihydroxybenzamide
CID 107805537
N-(2-carbamothioyl-3-methylphenyl)-2-methylpyridine-3-carboxamide
CID 107805614
N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide
CID 82870456

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide?
The IUPAC name of N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide (CID 107805515) is N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide.
What is the SMILES notation for N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide?
The canonical SMILES for N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide is Cc1cccc(NC(=O)c2cc(F)ccc2F)c1C(N)=S.
What is the InChIKey of N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide?
The InChIKey is LXAFVRSEPDXJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2OS/c1-8-3-2-4-12(13(8)14(18)21)19-15(20)10-7-9(16)5-6-11(10)17/h2-7H,1H3,(H2,18,21)(H,19,20).
What are the key properties of N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide?
N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide has a molecular weight of 306.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-3-methylphenyl)-2,5-difluorobenzamide is sourced from PubChem (CID 107805515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).